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MMsINC code: MMs02342459

Type: Neutral
Formula: C₁₆H₁₇N₇O₂

SMILES:

O(C(=O)c1ccc(NCc2nc3c(nc(nc3N)N)nc2)cc1)CC

InChI:

InChI=1/C16H17N7O2/c1-2-25-15(24)9-3-5-10(6-4-9)19-7-11-8-20-14-12(21-11)13(17)22-16(18)23-14/h3-6,8,19H,2,7H2,1H3,(H4,17,18,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3662 kcal/mol

Physical Properties
Molecular Weight: 339.359 g/mol	logS: -3.60498	SlogP: 1.6394	Reactive groups: 0

Topological Properties
Globularity: 0.0450353	Sterimol/B1: 2.33078	Sterimol/B2: 4.17673	Sterimol/B3: 4.71542
Sterimol/B4: 5.63951	Sterimol/L: 21.1802

Surface and Volume Properties
Accessible surface: 622.721	Positive charged surface: 441.009	Negative charged surface: 181.712	Volume: 309.75
Hydrophobic surface: 308.62	Hydrophilic surface: 314.101

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.